15,16-dimethoxy-9-(4-methoxyphenyl)-1,8-diazatetracyclo[9.7.0.02,7.012,17]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

• ChemBase编号: 181553
• 分子式: C25H22N2O4
• 平均质量: 414.45318
• 单一同位素质量: 414.15795719
• SMILES: N12C(=O)c3c(C1CC(=Nc1c2cccc1)c1ccc(cc1)OC)ccc(c3OC)OC
• Canonical SMILES: COc1ccc(cc1)C1=Nc2ccccc2N2C(C1)c1ccc(c(c1C2=O)OC)OC
• InChI: InChI=1S/C25H22N2O4/c1-29-16-10-8-15(9-11-16)19-14-21-17-12-13-22(30-2)24(31-3)23(17)25(28)27(21)20-7-5-4-6-18(20)26-19/h4-13,21H,14H2,1-3H3
• InChIKey: GCVXWHYCNVYROO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 15,16-dimethoxy-9-(4-methoxyphenyl)-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one
• IUPAC传统名: 15,16-dimethoxy-9-(4-methoxyphenyl)-1,8-diazatetracyclo[9.7.0.0^2,^7.0^1^2,^1^7]octadeca-2(7),3,5,8,12,14,16-heptaen-18-one

登记号

• PubChem SID: 164237463
• PubChem CID: 2849192

理论计算性质

• Acid pKa: 14.191417
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.9249103
• LogD (pH = 7.4): 3.9249249
• Log P: 3.924925
• 摩尔折射率: 119.6105 cm^3
• 极化性: 44.84189 Å^3
• 极化表面积: 60.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds